UCSF

ZINC28865144

Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 28 No

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 2.62 -17.06 2 8 0 109 411.455 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
MMP8-4-E Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 0.9 0.45 Binding ≤ 1μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 0.9 0.45 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 0.5 0.47 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 8 0.40 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 0.9 0.45 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 0.9 0.45 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 0.5 0.47 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 8 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
EPH-ephrin mediated repulsion of cells
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Signaling by SCF-KIT

Analogs ( Draw Identity 99% 90% 80% 70% )